methyl 2-[4-(aminomethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C16H24N2O4 — CID 176719173

IUPACmethyl 2-[4-(aminomethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(CNC(=O)OC(C)(C)C)c1ccc(CN)cc1
InChIInChI=1S/C16H24N2O4/c1-16(2,3)22-15(20)18-10-13(14(19)21-4)12-7-5-11(9-17)6-8-12/h5-8,13H,9-10,17H2,1-4H3,(H,18,20)
InChIKeyKRMURLXDDCGWQH-UHFFFAOYSA-N
MW308.38 g/mol
LogP1.93
Rot. Bonds5

About methyl 2-[4-(aminomethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl 2-[4-(aminomethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 176719173) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is methyl 2-[4-(aminomethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-(aminomethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID176719173
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Namemethyl 2-[4-(aminomethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(CNC(=O)OC(C)(C)C)c1ccc(CN)cc1
InChIInChI=1S/C16H24N2O4/c1-16(2,3)22-15(20)18-10-13(14(19)21-4)12-7-5-11(9-17)6-8-12/h5-8,13H,9-10,17H2,1-4H3,(H,18,20)
InChIKeyKRMURLXDDCGWQH-UHFFFAOYSA-N
XLogP1.93
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[4-(hydroxymethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 66599860
methyl 2-[4-(methylcarbamoyloxymethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 175994947
ethyl 2-(4-ethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91100750
methyl 2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 175994841
2-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 20564816
tert-butyl N-[3-(methoxyamino)-3-oxo-2-phenylpropyl]carbamate
CID 57222453
azane;tert-butyl 2-amino-2-[4-(aminomethyl)phenyl]acetate
CID 166772320
tert-butyl N-[2-[4-(2-methoxyethyl)phenyl]propyl]carbamate
CID 174316953
tert-butyl N-[2-[[4-(aminomethyl)phenoxy]amino]-2-oxoethyl]carbamate
CID 139495707
tert-butyl N-[3-(cyanomethylamino)-2-(4-hydroxyphenyl)-3-oxopropyl]carbamate
CID 87994072
tert-butyl N-[(4-propan-2-ylphenyl)methyl]carbamate
CID 20739774
(2S)-2-[4-(aminomethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 95479639

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(aminomethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl 2-[4-(aminomethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 176719173) is methyl 2-[4-(aminomethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl 2-[4-(aminomethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl 2-[4-(aminomethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C(CNC(=O)OC(C)(C)C)c1ccc(CN)cc1.
What is the InChIKey of methyl 2-[4-(aminomethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is KRMURLXDDCGWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-16(2,3)22-15(20)18-10-13(14(19)21-4)12-7-5-11(9-17)6-8-12/h5-8,13H,9-10,17H2,1-4H3,(H,18,20).
What are the key properties of methyl 2-[4-(aminomethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl 2-[4-(aminomethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 308.38 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(aminomethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 176719173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).